GENERAL INFO

Title: 000185994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -986.015588539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5817 2.9699 0.4895 3.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6808 -84.9014 -98.7703 -6.4860 1.6042 0.1552

JOB |

Energies

Energy Value Units
SCF Done: -986.015589939 Eh
Zero-point correction 0.177776 Eh
Thermal correction to Energy 0.189911 Eh
Thermal correction to Enthalpy 0.190856 Eh
Thermal correction to Gibbs Free Energy 0.138390 Eh
Sum of electronic and zero-point Energies -985.837814 Eh
Sum of electronic and thermal Energies -985.825679 Eh
Sum of electronic and thermal Enthalpies -985.824734 Eh
Sum of electronic and thermal Free Energies -985.877199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7864 2.8442 0.5311 3.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8463 -85.4711 -98.8005 -7.7285 1.3770 0.4294

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